(E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one

C36H30F3NO — CID 139122953

IUPAC(E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(=C/c1cc2ccccc2cc1CN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C36H30F3NO/c37-36(38,39)35(41)33(20-27-12-4-1-5-13-27)23-32-21-30-18-10-11-19-31(30)22-34(32)26-40(24-28-14-6-2-7-15-28)25-29-16-8-3-9-17-29/h1-19,21-23H,20,24-26H2/b33-23+
InChIKeyKVLPGIXOOQCORM-GZZLJNBRSA-N
MW549.64 g/mol
LogP8.80
Rot. Bonds10

About (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one

(E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 139122953) has the molecular formula C36H30F3NO and a molecular weight of 549.64 g/mol. Its IUPAC name is (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one
PubChem CID139122953
Molecular FormulaC36H30F3NO
Molecular Weight549.64 g/mol
Exact Mass549.23
IUPAC Name(E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(=C/c1cc2ccccc2cc1CN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C36H30F3NO/c37-36(38,39)35(41)33(20-27-12-4-1-5-13-27)23-32-21-30-18-10-11-19-31(30)22-34(32)26-40(24-28-14-6-2-7-15-28)25-29-16-8-3-9-17-29/h1-19,21-23H,20,24-26H2/b33-23+
InChIKeyKVLPGIXOOQCORM-GZZLJNBRSA-N
XLogP8.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one (CID 139122953) is (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one is O=C(/C(=C/c1cc2ccccc2cc1CN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is KVLPGIXOOQCORM-GZZLJNBRSA-N. The full InChI is InChI=1S/C36H30F3NO/c37-36(38,39)35(41)33(20-27-12-4-1-5-13-27)23-32-21-30-18-10-11-19-31(30)22-34(32)26-40(24-28-14-6-2-7-15-28)25-29-16-8-3-9-17-29/h1-19,21-23H,20,24-26H2/b33-23+.
What are the key properties of (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one?
(E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 549.64 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzyl-4-[3-[(dibenzylamino)methyl]naphthalen-2-yl]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 139122953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).